2-[1-[1-(5-methylfuran-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid

C12H14N2O3S — CID 54958892

IUPAC2-[1-[1-(5-methylfuran-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1ccc(C(C)n2ccnc2SCC(=O)O)o1
InChIInChI=1S/C12H14N2O3S/c1-8-3-4-10(17-8)9(2)14-6-5-13-12(14)18-7-11(15)16/h3-6,9H,7H2,1-2H3,(H,15,16)
InChIKeyIAJDJJURFYWFHH-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.57
Rot. Bonds5

About 2-[1-[1-(5-methylfuran-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid

2-[1-[1-(5-methylfuran-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 54958892) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-[1-[1-(5-methylfuran-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[1-(5-methylfuran-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID54958892
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2-[1-[1-(5-methylfuran-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1ccc(C(C)n2ccnc2SCC(=O)O)o1
InChIInChI=1S/C12H14N2O3S/c1-8-3-4-10(17-8)9(2)14-6-5-13-12(14)18-7-11(15)16/h3-6,9H,7H2,1-2H3,(H,15,16)
InChIKeyIAJDJJURFYWFHH-UHFFFAOYSA-N
XLogP2.57
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(5-methylfuran-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[1-(5-methylfuran-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid (CID 54958892) is 2-[1-[1-(5-methylfuran-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[1-(5-methylfuran-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[1-(5-methylfuran-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid is Cc1ccc(C(C)n2ccnc2SCC(=O)O)o1.
What is the InChIKey of 2-[1-[1-(5-methylfuran-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is IAJDJJURFYWFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-8-3-4-10(17-8)9(2)14-6-5-13-12(14)18-7-11(15)16/h3-6,9H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-[1-(5-methylfuran-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid?
2-[1-[1-(5-methylfuran-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 266.32 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(5-methylfuran-2-yl)ethyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 54958892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).